Chemical Component Summary

NameiCAL36(FLB-K-1) peptide
Identifiers[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-[(4-fluorophenyl)carbonylamino]-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC58 H86 F N16 O16
Molecular Weight1,282.399
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)F)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N
InChIInChI=1S/C58H85FN16O16/c1-5-29(2)45(57(90)91)73-50(83)37(14-8-9-21-64-48(81)32-17-19-34(59)20-18-32)67-53(86)42(28-77)72-55(88)46(31(4)78)74-54(87)43-16-11-23-75(43)56(89)40(24-33-26-66-36-13-7-6-12-35(33)36)70-49(82)38(15-10-22-65-58(62)63)68-52(85)41(27-76)71-51(84)39(25-44(61)79)69-47(80)30(3)60/h6-7,12-13,17-20,26,29-31,37-43,45-46,66,76-78H,5,8-11,14-16,21-25,27-28,60H2,1-4H3,(H2,61,79)(H,64,81)(H,67,86)(H,68,85)(H,69,80)(H,70,82)(H,71,84)(H,72,88)(H,73,83)(H,74,87)(H,90,91)(H4,62,63,65)/p+1/t29-,30?,31-,37-,38?,39?,40+,41?,42+,43+,45+,46-/m0/s1
InChIKeyHMDGBEYHGFJWDR-NSZOGRDUSA-O
CompositionPolymer Sequences: ALA-ASN-SER-ARG-TRP-PRO-THR-SER-2KK-ILE
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count177
Chiral Atom Count12
Bond Count180
Aromatic Bond Count16